1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione

C15H17BrN2O2 — CID 107640139

IUPAC1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESCc1c(Br)cccc1N1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C15H17BrN2O2/c1-9-11(16)3-2-4-12(9)18-8-7-13(19)17-14(15(18)20)10-5-6-10/h2-4,10,14H,5-8H2,1H3,(H,17,19)
InChIKeyWWWDSLBRJDRSPC-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.39
Rot. Bonds2

About 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione

1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione (PubChem CID 107640139) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
PubChem CID107640139
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESCc1c(Br)cccc1N1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C15H17BrN2O2/c1-9-11(16)3-2-4-12(9)18-8-7-13(19)17-14(15(18)20)10-5-6-10/h2-4,10,14H,5-8H2,1H3,(H,17,19)
InChIKeyWWWDSLBRJDRSPC-UHFFFAOYSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione (CID 107640139) is 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione is Cc1c(Br)cccc1N1CCC(=O)NC(C2CC2)C1=O.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione?
The InChIKey is WWWDSLBRJDRSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9-11(16)3-2-4-12(9)18-8-7-13(19)17-14(15(18)20)10-5-6-10/h2-4,10,14H,5-8H2,1H3,(H,17,19).
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione?
1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione has a molecular weight of 337.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107640139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).